🧬 CDR Dynamics Analysis Dashboard
Specialized analysis for antibody CDR regions based on 4G6K gevokizumab structure
🧬 CDR Residue Information (4G6K Gevokizumab)
Total CDR Residues: 26
CDR Residues:
31, 32, 33, 34, 35, 52, 54, 55, 56, 100, 101, 102, 103, 104, 105, 106, 151, 152, 169, 170, 173, 211, 212, 213, 214, 216
43
CDR Analyses
10000.0
Simulation Time (ns)
26
CDR Residues
CDR Structural Stability
20.0
F
CDR backbone preservation during simulation
CDR Flexibility
44.2
F
Optimal flexibility for antigen binding
CDR Accessibility
0.0
F
Solvent accessibility of binding regions
CDR Compactness
95.0
A+
Structural compactness of CDR regions
Relative Performance
50.0
F
CDR dynamics relative to protein backbone
Binding Dynamics
66.5
C
Hydrogen bonding and interaction stability
Overall CDR Quality
53.1
F
Comprehensive CDR dynamics assessment
CDR Quality Assessment Radar
💡 CDR Analysis Insights
- ⚠️ Moderate CDR quality - Some CDR stability issues detected, consider analysis of specific loops
- ⚠️ CDR flexibility concerns - CDR regions may be too rigid or overly flexible for optimal binding
- ⚠️ CDR accessibility issues - Reduced surface accessibility may affect antigen binding
- ⚠️ CDR structural instability - High RMSD in CDR regions suggests conformational changes
- 💡 Analysis tip: Focus on individual CDR loops (H1, H2, H3, L1, L2, L3) for detailed loop-specific behavior assessment
📊 CDR-Focused Analysis Results
🗂️ CDR Analysis Overview
- GROMACS Energies Unknown
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Cdr Gyration
- Radius of gyration (total and around axes) Protein Gyration
- Hydrogen Bonds Hydrogen Bonds
- GROMACS Energies Potential Energy
- GROMACS Energies Pressure
- r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 after lsq fit to r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 Cdr Rmsd
- r_169_170_173 after lsq fit to r_169_170_173 Cdr Rmsd
- r_211_212_213_214_216 after lsq fit to r_211_212_213_214_216 Cdr Rmsd
- r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 after lsq fit to r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 Cdr Rmsd
- r_52_54_55_56 after lsq fit to r_52_54_55_56 Cdr Rmsd
- r_100_101_102_103_104_105_106 after lsq fit to r_100_101_102_103_104_105_106 Cdr Rmsd
- r_151_152 after lsq fit to r_151_152 Cdr Rmsd
- r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 after lsq fit to Backbone Rmsd Comparison
- Backbone after lsq fit to Backbone Protein Rmsd
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Cdr Rmsf
- RMS fluctuation Protein Rmsf
- Solvent Accessible Surface Protein Sasa
- GROMACS Energies Temperature
GROMACS Energies Unknown
📁 File: density.xvg
🔬 Analysis Type: Unknown
📈 Data points: 251
⚙️ GROMACS command:
🔬 Analysis Type: Unknown
📈 Data points: 251
⚙️ GROMACS command:
gmx energy -f npt.edr -o density.xvg
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_All.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_All.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_H1.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_H1.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_H1_comp.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_H1_comp.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_H2.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_H2.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_H2_comp.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_H2_comp.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_H3.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_H3.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_H3_comp.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_H3_comp.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_L1.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_L1.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_L1_comp.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_L1_comp.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_L2.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_L2.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_L2_comp.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_L2_comp.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_L3.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_L3.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Cdr Gyration
📁 File: gyrate_CDR_L3_comp.xvg
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_CDR_L3_comp.xvg -n index_cdr.ndx
Radius of gyration (total and around axes) Protein Gyration
📁 File: gyrate_protein.xvg
🔬 Analysis Type: Protein Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Protein Gyration
📈 Data points: 5,001
⚙️ GROMACS command:
gmx gyrate -s md_0_10.tpr -f dynamic-nopbc.xtc -o gyrate_protein.xvg -n index_cdr.ndx
Hydrogen Bonds Hydrogen Bonds
📁 File: hbond_protein.xvg
🔬 Analysis Type: Hydrogen Bonds
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Hydrogen Bonds
📈 Data points: 5,001
⚙️ GROMACS command:
gmx hbond -s md_0_10.tpr -f dynamic-nopbc.xtc -num hbond_protein.xvg -n index_cdr.ndx
GROMACS Energies Potential Energy
📁 File: potential.xvg
🔬 Analysis Type: Potential Energy
📈 Data points: 283
⚙️ GROMACS command:
🔬 Analysis Type: Potential Energy
📈 Data points: 283
⚙️ GROMACS command:
gmx energy -f em.edr -o potential.xvg
GROMACS Energies Pressure
📁 File: pressure.xvg
🔬 Analysis Type: Pressure
📈 Data points: 251
⚙️ GROMACS command:
🔬 Analysis Type: Pressure
📈 Data points: 251
⚙️ GROMACS command:
gmx energy -f npt.edr -o pressure.xvg
r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 after lsq fit to r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 Cdr Rmsd
📁 File: rmsd_CDR_All.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_All.xvg -n index_cdr.ndx -tu ns
r_169_170_173 after lsq fit to r_169_170_173 Cdr Rmsd
📁 File: rmsd_CDR_H1.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_H1.xvg -n index_cdr.ndx -tu ns
r_211_212_213_214_216 after lsq fit to r_211_212_213_214_216 Cdr Rmsd
📁 File: rmsd_CDR_H2.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_H2.xvg -n index_cdr.ndx -tu ns
r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 after lsq fit to r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 Cdr Rmsd
📁 File: rmsd_CDR_H3.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_H3.xvg -n index_cdr.ndx -tu ns
r_52_54_55_56 after lsq fit to r_52_54_55_56 Cdr Rmsd
📁 File: rmsd_CDR_L1.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_L1.xvg -n index_cdr.ndx -tu ns
r_100_101_102_103_104_105_106 after lsq fit to r_100_101_102_103_104_105_106 Cdr Rmsd
📁 File: rmsd_CDR_L2.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_L2.xvg -n index_cdr.ndx -tu ns
r_151_152 after lsq fit to r_151_152 Cdr Rmsd
📁 File: rmsd_CDR_L3.xvg
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_CDR_L3.xvg -n index_cdr.ndx -tu ns
r_31_32_33_34_35_52_54_55_56_100_101_102_103_104_105_106_151_152_169_170_173_211_212_213_214_216 after lsq fit to Backbone Rmsd Comparison
📁 File: rmsd_comparison.xvg
🔬 Analysis Type: Rmsd Comparison
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Rmsd Comparison
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_comparison.xvg -n index_cdr.ndx -tu ns
Backbone after lsq fit to Backbone Protein Rmsd
📁 File: rmsd_protein.xvg
🔬 Analysis Type: Protein Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Protein Rmsd
📈 Data points: 5,001
⚙️ GROMACS command:
gmx rms -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsd_protein.xvg -n index_cdr.ndx -tu ns
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_All.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 49
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 49
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_All.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_H1.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 6
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 6
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_H1.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_H1_comp.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 4
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 4
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_H1_comp.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_H2.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 7
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 7
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_H2.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_H2_comp.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 6
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 6
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_H2_comp.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_H3.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 49
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 49
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_H3.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_H3_comp.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 7
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 7
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_H3_comp.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_L1.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 8
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 8
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_L1.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_L1_comp.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 10
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 10
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_L1_comp.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_L2.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 14
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 14
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_L2.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_L2_comp.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 8
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 8
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_L2_comp.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_L3.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 4
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 4
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_L3.xvg -n index_cdr.ndx -res
RMS fluctuation Cdr Rmsf
📁 File: rmsf_CDR_L3_comp.xvg
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 14
⚙️ GROMACS command:
🔬 Analysis Type: Cdr Rmsf
📈 Data points: 14
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_CDR_L3_comp.xvg -n index_cdr.ndx -res
RMS fluctuation Protein Rmsf
📁 File: rmsf_protein.xvg
🔬 Analysis Type: Protein Rmsf
📈 Data points: 432
⚙️ GROMACS command:
🔬 Analysis Type: Protein Rmsf
📈 Data points: 432
⚙️ GROMACS command:
gmx rmsf -s md_0_10.tpr -f dynamic-nopbc.xtc -o rmsf_protein.xvg -n index_cdr.ndx -res
Solvent Accessible Surface Protein Sasa
📁 File: sasa_protein.xvg
🔬 Analysis Type: Protein Sasa
📈 Data points: 5,001
⚙️ GROMACS command:
🔬 Analysis Type: Protein Sasa
📈 Data points: 5,001
⚙️ GROMACS command:
gmx sasa -s md_0_10.tpr -f dynamic-nopbc.xtc -o sasa_protein.xvg -n index_cdr.ndx
GROMACS Energies Temperature
📁 File: temperature.xvg
🔬 Analysis Type: Temperature
📈 Data points: 251
⚙️ GROMACS command:
🔬 Analysis Type: Temperature
📈 Data points: 251
⚙️ GROMACS command:
gmx energy -f nvt.edr -o temperature.xvg